N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide

C16H12N4O5S2 — CID 75469972

IUPACN-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2ccccn2)n1
InChIInChI=1S/C16H12N4O5S2/c21-15(14-9-26-16(18-14)13-3-1-2-8-17-13)19-27(24,25)10-11-4-6-12(7-5-11)20(22)23/h1-9H,10H2,(H,19,21)
InChIKeyVPQFNCMXRXHIKP-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.37
Rot. Bonds6

About N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide

N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 75469972) has the molecular formula C16H12N4O5S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
PubChem CID75469972
Molecular FormulaC16H12N4O5S2
Molecular Weight404.43 g/mol
Exact Mass404.02
IUPAC NameN-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2ccccn2)n1
InChIInChI=1S/C16H12N4O5S2/c21-15(14-9-26-16(18-14)13-3-1-2-8-17-13)19-27(24,25)10-11-4-6-12(7-5-11)20(22)23/h1-9H,10H2,(H,19,21)
InChIKeyVPQFNCMXRXHIKP-UHFFFAOYSA-N
XLogP2.37
TPSA132.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-nitrophenyl)methylsulfonyl]thiophene-2-carboxamide
CID 86997903
1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide
CID 78895599
N-(4-ethylphenyl)-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 110649811
N-[2-(4-fluorophenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 48846789
N-cyclopropyl-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 110647283
N-(4-acetamidophenyl)-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 48845320
N-[2-(dimethylamino)ethyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 110647680
methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
CID 55823846
N-[3-(dimethylamino)propyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 110647739
N'-(4-nitrophenyl)sulfonylpyridine-2-carbohydrazide
CID 17368436
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 48846690
3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide
CID 55757836

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide (CID 75469972) is N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2ccccn2)n1.
What is the InChIKey of N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is VPQFNCMXRXHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S2/c21-15(14-9-26-16(18-14)13-3-1-2-8-17-13)19-27(24,25)10-11-4-6-12(7-5-11)20(22)23/h1-9H,10H2,(H,19,21).
What are the key properties of N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide?
N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methylsulfonyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 75469972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).